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PaNi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007446475 · Space group: P-3 (#147)

Basic Information

Formula
PaNi(H4Pd)2
Alex-ID
agm007446475
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
102.64
ų
Cell a
4.3988
Å
Cell b
4.3988
Å
Cell c
6.1249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi(H4Pd)2
Pa
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.1656
eV/atom
Corrected total energy
-53.5736
eV
Raw total energy
-53.5736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0839
eV
DOS at Fermi level
5.1041
Total magnetisation
0.7602
μB

Additional Information

Prototype ID

ABC2D8_188_spg12

Decomposition

PaH4 H4Pd Pa(NiH3)2 PaPd5

Computed at

2024-08-14 09:17:33.900603

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446475).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007446475
data_agm007446475
_cell_length_a     4.39879
_cell_length_b     4.39879
_cell_length_c     6.12492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.63539
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33333 0.66667 0.48255 1.00000
  H2 H 0.24469 0.31382 0.83333 1.00000
  H3 H 0.68618 0.93087 0.83333 1.00000
  H4 H 0.66667 0.33333 0.51745 1.00000
  H5 H 0.31382 0.06913 0.16667 1.00000
  H6 H 0.75531 0.68618 0.16667 1.00000
  H7 H 0.93087 0.24469 0.16667 1.00000
  H8 H 0.06913 0.75531 0.83333 1.00000
  Pd1 Pd 0.66667 0.33333 0.80616 1.00000
  Pd2 Pd 0.33333 0.66667 0.19384 1.00000
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